methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid

C26H26F3N5O4 — CID 118870898

IUPACmethyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCO[C@@H](CN(C)C(=O)O)C2)c1
InChIInChI=1S/C26H26F3N5O4/c1-16-22(12-20(13-31-16)32-24(35)18-4-3-5-19(10-18)26(27,28)29)17-6-7-30-23(11-17)34-8-9-38-21(15-34)14-33(2)25(36)37/h3-7,10-13,21H,8-9,14-15H2,1-2H3,(H,32,35)(H,36,37)/t21-/m0/s1
InChIKeyBEESWXANNOIIRC-NRFANRHFSA-N
MW529.52 g/mol
LogP4.54
Rot. Bonds6

About methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid

methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid (PubChem CID 118870898) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid
PubChem CID118870898
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Namemethyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCO[C@@H](CN(C)C(=O)O)C2)c1
InChIInChI=1S/C26H26F3N5O4/c1-16-22(12-20(13-31-16)32-24(35)18-4-3-5-19(10-18)26(27,28)29)17-6-7-30-23(11-17)34-8-9-38-21(15-34)14-33(2)25(36)37/h3-7,10-13,21H,8-9,14-15H2,1-2H3,(H,32,35)(H,36,37)/t21-/m0/s1
InChIKeyBEESWXANNOIIRC-NRFANRHFSA-N
XLogP4.54
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid (CID 118870898) is methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccnc(N2CCO[C@@H](CN(C)C(=O)O)C2)c1.
What is the InChIKey of methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid?
The InChIKey is BEESWXANNOIIRC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-16-22(12-20(13-31-16)32-24(35)18-4-3-5-19(10-18)26(27,28)29)17-6-7-30-23(11-17)34-8-9-38-21(15-34)14-33(2)25(36)37/h3-7,10-13,21H,8-9,14-15H2,1-2H3,(H,32,35)(H,36,37)/t21-/m0/s1.
What are the key properties of methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid?
methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid has a molecular weight of 529.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(2R)-4-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-pyridinyl]morpholin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 118870898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).